6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C23H25N6O2+ — CID 2010698

IUPAC6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](Cc2ccncc2)c1N
InChIInChI=1S/C23H24N6O2/c1-3-4-9-26-22(30)17-13-18-21(27-20-15(2)6-5-12-28(20)23(18)31)29(19(17)24)14-16-7-10-25-11-8-16/h5-8,10-13,24H,3-4,9,14H2,1-2H3,(H,26,30)/p+1
InChIKeyPPNHVIXAOOLGLO-UHFFFAOYSA-O
MW417.49 g/mol
LogP2.00
Rot. Bonds6

About 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 2010698) has the molecular formula C23H25N6O2+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID2010698
Molecular FormulaC23H25N6O2+
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](Cc2ccncc2)c1N
InChIInChI=1S/C23H24N6O2/c1-3-4-9-26-22(30)17-13-18-21(27-20-15(2)6-5-12-28(20)23(18)31)29(19(17)24)14-16-7-10-25-11-8-16/h5-8,10-13,24H,3-4,9,14H2,1-2H3,(H,26,30)/p+1
InChIKeyPPNHVIXAOOLGLO-UHFFFAOYSA-O
XLogP2.00
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2025898
6-amino-N-butyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7524644
6-amino-N-ethyl-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3327297
6-amino-N,7-diethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3547587
methyl 6-amino-7-benzyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 5239933
6-amino-7-benzyl-N-[(2-chlorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2013342
6-amino-7-ethyl-N-[(4-fluorophenyl)methyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7528947
6-amino-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3321593
6-amino-7-[(2R)-butan-2-yl]-N-ethyl-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6961592
6-amino-11-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963729
6-amino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7396244
6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2001013

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The IUPAC name of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 2010698) is 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.
What is the SMILES notation for 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The canonical SMILES for 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](Cc2ccncc2)c1N.
What is the InChIKey of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is PPNHVIXAOOLGLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N6O2/c1-3-4-9-26-22(30)17-13-18-21(27-20-15(2)6-5-12-28(20)23(18)31)29(19(17)24)14-16-7-10-25-11-8-16/h5-8,10-13,24H,3-4,9,14H2,1-2H3,(H,26,30)/p+1.
What are the key properties of 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 2010698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).